8-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 792212
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: c1(n(nc(c1)C)C)C(=O)N1CC2(CN(C(=O)CC2)Cc2cnccc2)CCC1
• Canonical SMILES: Cc1cc(n(n1)C)C(=O)N1CCCC2(C1)CCC(=O)N(C2)Cc1cccnc1
• InChI: InChI=1S/C21H27N5O2/c1-16-11-18(24(2)23-16)20(28)25-10-4-7-21(14-25)8-6-19(27)26(15-21)13-17-5-3-9-22-12-17/h3,5,9,11-12H,4,6-8,10,13-15H2,1-2H3
• InChIKey: RVFITTIHZBDWTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(2,5-dimethylpyrazole-3-carbonyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.22532624
• LogD (pH = 7.4): 0.29670992
• Log P: 0.2977211
• 摩尔折射率: 117.766 cm^3
• 极化性: 40.376118 Å^3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.87
• LOG S: -1.25
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 3